ACCESSION: MSBNK-RIKEN-PR101003
RECORD_TITLE: Sinapoyl malate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2012.05.21)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Sinapoyl malate
CH$NAME: Sinapoyl-(S)-malate
CH$NAME: 2-O-sinapoylmalate
CH$COMPOUND_CLASS: Carboxylic ester
CH$FORMULA: C₁₅H₁₆O₉
CH$EXACT_MASS: 340.07943
CH$SMILES: OC(=O)CC(C(O)=O)OC(=O)C=Cc(c1)cc(OC)c(O)c(OC)1
CH$IUPAC: InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1
CH$LINK: CAS 92344-58-6
CH$LINK: CHEMSPIDER 10128116
CH$LINK: KEGG C02887
CH$LINK: PUBCHEM CID:11953815
CH$LINK: INCHIKEY DUDGAPSRYCQPBG-UFFNRZRYSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 339.07161
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0950000000-abc8d5e2c87826365578
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  71.0153 296.1 161
  93.0348 85.19 46
  115.0032 224.8 122
  121.0289 537.1 292
  133.0134 263.2 143
  147.0444 87.83 48
  149.0235 1268 690
  164.0467 925 504
  179.0704 83.85 46
  193.0131 50.2 27
  208.0370 91.7 50
  223.0596 1835 999
  224.0650 49.94 27
  339.0716 51.01 28
//